CID 159221870

C183H263BN24O24 — CID 159221870

IUPAC—
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2)CC1C(=O)O.CC(C)(C)OC(=O)N1CC(Cc2ccccc2)CC1C=O.CC(C)(C)OC(=O)N1CCCC1O.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1C=O.CC(C)(C)OC(=O)N1CCNCC1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1C=O.NCCCCN(CC1CC(Cc2ccccc2)CN1)C1CCCc2cccnc21.NCCCCN(CC1CN(Cc2ccccc2)CCN1)C1CCCc2cccnc21.NCCCCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21.N[C@H]1CCCc2cccnc21.[B]C
InChIInChI=1S/C25H37N5.C25H36N4.C23H32N4.C17H24N2O3.C17H23NO4.C17H23NO3.C15H19NO4.C15H19NO3.C10H18N2O4.C9H12N2.C9H17NO3.CH3B/c26-13-4-5-16-30(24-12-6-10-22-11-7-14-28-25(22)24)20-23-19-29(17-15-27-23)18-21-8-2-1-3-9-21;26-13-4-5-15-29(24-12-6-10-22-11-7-14-27-25(22)24)19-23-17-21(18-28-23)16-20-8-2-1-3-9-20;24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21;1-17(2,3)22-16(21)19-10-9-18(12-15(19)13-20)11-14-7-5-4-6-8-14;1-17(2,3)22-16(21)18-11-13(10-14(18)15(19)20)9-12-7-5-4-6-8-12;1-17(2,3)21-16(20)18-11-14(10-15(18)12-19)9-13-7-5-4-6-8-13;1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18;1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;1-10(2,3)16-9(15)12-5-4-11-6-7(12)8(13)14;10-8-5-1-3-7-4-2-6-11-9(7)8;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-2/h1-3,7-9,11,14,23-24,27H,4-6,10,12-13,15-20,26H2;1-3,7-9,11,14,21,23-24,28H,4-6,10,12-13,15-19,26H2;1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2;4-8,13,15H,9-12H2,1-3H3;4-8,13-14H,9-11H2,1-3H3,(H,19,20);4-8,12,14-15H,9-11H2,1-3H3;4-7,12H,8-9H2,1-3H3,(H,17,18);4-7,10,13H,8-9H2,1-3H3;7,11H,4-6H2,1-3H3,(H,13,14);2,4,6,8H,1,3,5,10H2;7,11H,4-6H2,1-3H3;1H3/t;;;;;;;;;8-;;/m.........0../s1
InChIKeyZFULKVVERAOVJW-SJCGHHFFSA-N
MW3194.07 g/mol
LogP26.43
Rot. Bonds37

About CID 159221870

CID 159221870 (PubChem CID 159221870) has the molecular formula C183H263BN24O24 and a molecular weight of 3194.07 g/mol.

Molecular Properties

Compound NameCID 159221870
PubChem CID159221870
Molecular FormulaC183H263BN24O24
Molecular Weight3194.07 g/mol
Exact Mass3192.02
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccccc2)CC1C(=O)O.CC(C)(C)OC(=O)N1CC(Cc2ccccc2)CC1C=O.CC(C)(C)OC(=O)N1CCCC1O.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1C=O.CC(C)(C)OC(=O)N1CCNCC1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1C=O.NCCCCN(CC1CC(Cc2ccccc2)CN1)C1CCCc2cccnc21.NCCCCN(CC1CN(Cc2ccccc2)CCN1)C1CCCc2cccnc21.NCCCCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21.N[C@H]1CCCc2cccnc21.[B]C
InChIInChI=1S/C25H37N5.C25H36N4.C23H32N4.C17H24N2O3.C17H23NO4.C17H23NO3.C15H19NO4.C15H19NO3.C10H18N2O4.C9H12N2.C9H17NO3.CH3B/c26-13-4-5-16-30(24-12-6-10-22-11-7-14-28-25(22)24)20-23-19-29(17-15-27-23)18-21-8-2-1-3-9-21;26-13-4-5-15-29(24-12-6-10-22-11-7-14-27-25(22)24)19-23-17-21(18-28-23)16-20-8-2-1-3-9-20;24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21;1-17(2,3)22-16(21)19-10-9-18(12-15(19)13-20)11-14-7-5-4-6-8-14;1-17(2,3)22-16(21)18-11-13(10-14(18)15(19)20)9-12-7-5-4-6-8-12;1-17(2,3)21-16(20)18-11-14(10-15(18)12-19)9-13-7-5-4-6-8-13;1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18;1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;1-10(2,3)16-9(15)12-5-4-11-6-7(12)8(13)14;10-8-5-1-3-7-4-2-6-11-9(7)8;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-2/h1-3,7-9,11,14,23-24,27H,4-6,10,12-13,15-20,26H2;1-3,7-9,11,14,21,23-24,28H,4-6,10,12-13,15-19,26H2;1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2;4-8,13,15H,9-12H2,1-3H3;4-8,13-14H,9-11H2,1-3H3,(H,19,20);4-8,12,14-15H,9-11H2,1-3H3;4-7,12H,8-9H2,1-3H3,(H,17,18);4-7,10,13H,8-9H2,1-3H3;7,11H,4-6H2,1-3H3,(H,13,14);2,4,6,8H,1,3,5,10H2;7,11H,4-6H2,1-3H3;1H3/t;;;;;;;;;8-;;/m.........0../s1
InChIKeyZFULKVVERAOVJW-SJCGHHFFSA-N
XLogP26.43
TPSA610.08 Ų
H-Bond Donors12
H-Bond Acceptors38
Rotatable Bonds37
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003194.07
LogP ≤ 526.43
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159221870?
The IUPAC name of CID 159221870 (CID 159221870) is not available.
What is the SMILES notation for CID 159221870?
The canonical SMILES for CID 159221870 is CC(C)(C)OC(=O)N1CC(Cc2ccccc2)CC1C(=O)O.CC(C)(C)OC(=O)N1CC(Cc2ccccc2)CC1C=O.CC(C)(C)OC(=O)N1CCCC1O.CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1C=O.CC(C)(C)OC(=O)N1CCNCC1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1C(=O)O.CC(C)(C)OC(=O)N1Cc2ccccc2CC1C=O.NCCCCN(CC1CC(Cc2ccccc2)CN1)C1CCCc2cccnc21.NCCCCN(CC1CN(Cc2ccccc2)CCN1)C1CCCc2cccnc21.NCCCCN(CC1Cc2ccccc2CN1)C1CCCc2cccnc21.N[C@H]1CCCc2cccnc21.[B]C.
What is the InChIKey of CID 159221870?
The InChIKey is ZFULKVVERAOVJW-SJCGHHFFSA-N. The full InChI is InChI=1S/C25H37N5.C25H36N4.C23H32N4.C17H24N2O3.C17H23NO4.C17H23NO3.C15H19NO4.C15H19NO3.C10H18N2O4.C9H12N2.C9H17NO3.CH3B/c26-13-4-5-16-30(24-12-6-10-22-11-7-14-28-25(22)24)20-23-19-29(17-15-27-23)18-21-8-2-1-3-9-21;26-13-4-5-15-29(24-12-6-10-22-11-7-14-27-25(22)24)19-23-17-21(18-28-23)16-20-8-2-1-3-9-20;24-12-3-4-14-27(22-11-5-9-18-10-6-13-25-23(18)22)17-21-15-19-7-1-2-8-20(19)16-26-21;1-17(2,3)22-16(21)19-10-9-18(12-15(19)13-20)11-14-7-5-4-6-8-14;1-17(2,3)22-16(21)18-11-13(10-14(18)15(19)20)9-12-7-5-4-6-8-12;1-17(2,3)21-16(20)18-11-14(10-15(18)12-19)9-13-7-5-4-6-8-13;1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18;1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17;1-10(2,3)16-9(15)12-5-4-11-6-7(12)8(13)14;10-8-5-1-3-7-4-2-6-11-9(7)8;1-9(2,3)13-8(12)10-6-4-5-7(10)11;1-2/h1-3,7-9,11,14,23-24,27H,4-6,10,12-13,15-20,26H2;1-3,7-9,11,14,21,23-24,28H,4-6,10,12-13,15-19,26H2;1-2,6-8,10,13,21-22,26H,3-5,9,11-12,14-17,24H2;4-8,13,15H,9-12H2,1-3H3;4-8,13-14H,9-11H2,1-3H3,(H,19,20);4-8,12,14-15H,9-11H2,1-3H3;4-7,12H,8-9H2,1-3H3,(H,17,18);4-7,10,13H,8-9H2,1-3H3;7,11H,4-6H2,1-3H3,(H,13,14);2,4,6,8H,1,3,5,10H2;7,11H,4-6H2,1-3H3;1H3/t;;;;;;;;;8-;;/m.........0../s1.
What are the key properties of CID 159221870?
CID 159221870 has a molecular weight of 3194.07 g/mol, XLogP of 26.43, 37 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159221870 is sourced from PubChem (CID 159221870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).